Make Gaussian 09 input files for the Rotamers of a given compound
Rotapy Make Gaussian 09 input files for the Rotamers of a given compound. Purpose Generate Gaussian 09 input files for the rotamers of an input compound. Distance to the axis of rotation remains constant throughout the rotation. Usage This methyl group will be used as the example. Our goal is to make 6 rotomers with the Hydrogens shifted by 60 degreesfrom each other. 1a. If running the python directly, place the .log files you wish to ‘rotamate’ into the root […]
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